Distinguishing Epimers Through Raman Optical Activity

The Raman optical activity spectra of the epimers β-d-glucose and β-d-galactose, two monosaccharides of biological importance, have been calculated using molecular dynamics combined with a quantum mechanics/molecular mechanics approach. Good agreement between theoretical and experimental spectra is...

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Bibliographic Details
Published inThe journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 120; no. 11; pp. 1908 - 1916
Main Authors Mutter, Shaun T, Zielinski, François, Johannessen, Christian, Popelier, Paul L. A, Blanch, Ewan W
Format Journal Article
LanguageEnglish
Published United States American Chemical Society 24.03.2016
Subjects
Molecular Dynamics Simulation
Monosaccharides - chemistry
Optical Rotation
Quantum Theory
Spectrum Analysis, Raman - methods
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Summary:The Raman optical activity spectra of the epimers β-d-glucose and β-d-galactose, two monosaccharides of biological importance, have been calculated using molecular dynamics combined with a quantum mechanics/molecular mechanics approach. Good agreement between theoretical and experimental spectra is observed for both monosaccharides. Full band assignments have been carried out, which has not previously been possible for carbohydrate epimers. For the regions where the spectral features are opposite in sign, the differences in the vibrational modes have been noted and ascribed to the band sign changes.
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ISSN:1089-5639
1520-5215
DOI:10.1021/acs.jpca.6b00358